ChemSpider 2D Image | N-(Spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)cyclopropanecarboxamide | C15H17NO3

N-(Spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)cyclopropanecarboxamide

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID626545

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cyclopropanecarboxamide, N-spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl- [ACD/Index Name]
N-(Spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-(Spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-(Spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
5-[(cyclopropylcarbonyl)amino]-spiro([1,3]benzodioxole-2,1'-cyclopentane)
695213-77-5 [RN]
AC1LETVL
AGN-PC-0JVE2A
CHEMBL1336350
Cyclopropanecarboxamide, N-spiro[1,3-benzodioxole-2,1-cyclopentan]-5-yl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3356/0142428 [DBID]
AO-080/43342571 [DBID]
ChemDiv2_002493 [DBID]
MLS000066404 [DBID]
SMR000081348 [DBID]
ZINC00116916 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 460.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.0±25.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 69.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.72
    ACD/KOC (pH 5.5): 528.46
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.72
    ACD/KOC (pH 7.4): 528.48
    Polar Surface Area: 48 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 54.8±5.0 dyne/cm
    Molar Volume: 198.7±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.57E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.643
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4225 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.603E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9141
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2436  (months      )
   Biowin4 (Primary Survey Model) :   3.6798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6809
   Biowin6 (MITI Non-Linear Model):   0.6502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6769
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  19.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6300 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  459.7
      Log Koc:  2.662 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.691 (BCF = 490.6)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+008  hours   (5.149E+006 days)
    Half-Life from Model Lake : 1.348E+009  hours   (5.617E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.82e-005       2.04         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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